3-Cyanopyridine C6H4N2 structure – Flashcards
Flashcard maker : Jessica Forbes
Contents
| Molecular Formula | C6H4N2 |
| Average mass | 104.109 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 203.0±13.0 °C at 760 mmHg |
| Flash Point | 84.4±0.0 °C |
| Molar Refractivity | 29.1±0.4 cm3 |
| Polarizability | 11.5±0.5 10-24cm3 |
| Surface Tension | 51.4±5.0 dyne/cm |
| Molar Volume | 92.8±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 203.0±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.9±3.0 kJ/mol |
| Flash Point: | 84.4±0.0 °C |
| Index of Refraction: | 1.540 |
| Molar Refractivity: | 29.1±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.50 |
| ACD/LogD (pH 5.5): | 0.52 |
| ACD/BCF (pH 5.5): | 1.48 |
| ACD/KOC (pH 5.5): | 45.99 |
| ACD/LogD (pH 7.4): | 0.52 |
| ACD/BCF (pH 7.4): | 1.48 |
| ACD/KOC (pH 7.4): | 45.99 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 11.5±0.5 10-24cm3 |
| Surface Tension: | 51.4±5.0 dyne/cm |
| Molar Volume: | 92.8±5.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.35 Log Kow (Exper. database match) = 0.36 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.84 (Adapted Stein & Brown method) Melting Pt (deg C): 25.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.135 (Modified Grain method) MP (exp database): 51 deg C BP (exp database): 206.9 deg C VP (exp database): 2.96E-01 mm Hg at 25 deg C Subcooled liquid VP: 0.535 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.042e+004 log Kow used: 0.36 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96246 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-008 atm-m3/mole Group Method: 4.99E-008 atm-m3/mole Exper Database: 2.74E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.079E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (exp database) Log Kaw used: -4.951 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8504 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6725 (weeks-months) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4734 Biowin6 (MITI Non-Linear Model): 0.4439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0954 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 71.3 Pa (0.535 mm Hg) Log Koa (Koawin est ): 5.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E-008 Octanol/air (Koa) model: 5.02E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.52E-006 Mackay model : 3.36E-006 Octanol/air (Koa) model: 4.02E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0653 E-12 cm3/molecule-sec Half-Life = 163.720 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.44E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.14 Log Koc: 1.992 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.36 (expkow database) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2181 hours (90.89 days) Half-Life from Model Lake : 2.388E+004 hours (995.1 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.45 3.93e+003 1000 Water 47.8 900 1000 Soil 49.6 1.8e+003 1000 Sediment 0.0939 8.1e+003 0 Persistence Time: 777 hr
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